5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

C56H72O4 — CID 5252545

IUPAC5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESC=CCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC=C)Cc1cc(C(C)(C)C)cc(c1OCC=C)Cc1cc(C(C)(C)C)cc(c1OCC=C)C2
InChIInChI=1S/C56H72O4/c1-17-21-57-49-37-25-39-31-46(54(8,9)10)33-41(50(39)58-22-18-2)27-43-35-48(56(14,15)16)36-44(52(43)60-24-20-4)28-42-34-47(55(11,12)13)32-40(51(42)59-23-19-3)26-38(49)30-45(29-37)53(5,6)7/h17-20,29-36H,1-4,21-28H2,5-16H3
InChIKeySIVAJLXFQCCNRP-UHFFFAOYSA-N
MW809.19 g/mol
LogP13.81
Rot. Bonds12

About 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (PubChem CID 5252545) has the molecular formula C56H72O4 and a molecular weight of 809.19 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.

Molecular Properties

Compound Name5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
PubChem CID5252545
Molecular FormulaC56H72O4
Molecular Weight809.19 g/mol
Exact Mass808.54
IUPAC Name5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESC=CCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC=C)Cc1cc(C(C)(C)C)cc(c1OCC=C)Cc1cc(C(C)(C)C)cc(c1OCC=C)C2
InChIInChI=1S/C56H72O4/c1-17-21-57-49-37-25-39-31-46(54(8,9)10)33-41(50(39)58-22-18-2)27-43-35-48(56(14,15)16)36-44(52(43)60-24-20-4)28-42-34-47(55(11,12)13)32-40(51(42)59-23-19-3)26-38(49)30-45(29-37)53(5,6)7/h17-20,29-36H,1-4,21-28H2,5-16H3
InChIKeySIVAJLXFQCCNRP-UHFFFAOYSA-N
XLogP13.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.19
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The IUPAC name of 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (CID 5252545) is 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.
What is the SMILES notation for 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The canonical SMILES for 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is C=CCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC=C)Cc1cc(C(C)(C)C)cc(c1OCC=C)Cc1cc(C(C)(C)C)cc(c1OCC=C)C2.
What is the InChIKey of 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The InChIKey is SIVAJLXFQCCNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H72O4/c1-17-21-57-49-37-25-39-31-46(54(8,9)10)33-41(50(39)58-22-18-2)27-43-35-48(56(14,15)16)36-44(52(43)60-24-20-4)28-42-34-47(55(11,12)13)32-40(51(42)59-23-19-3)26-38(49)30-45(29-37)53(5,6)7/h17-20,29-36H,1-4,21-28H2,5-16H3.
What are the key properties of 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene has a molecular weight of 809.19 g/mol, XLogP of 13.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is sourced from PubChem (CID 5252545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).